tert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate

C16H28N4O3S — CID 139428957

IUPACtert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCn2ccc(SN)n2)CC1(C)C
InChIInChI=1S/C16H28N4O3S/c1-15(2,3)23-14(21)20-11-12(10-16(20,4)5)22-9-8-19-7-6-13(18-19)24-17/h6-7,12H,8-11,17H2,1-5H3
InChIKeyATJXPBQRPSRKIR-UHFFFAOYSA-N
MW356.49 g/mol
LogP2.65
Rot. Bonds5

About tert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139428957) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139428957
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC Nametert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCn2ccc(SN)n2)CC1(C)C
InChIInChI=1S/C16H28N4O3S/c1-15(2,3)23-14(21)20-11-12(10-16(20,4)5)22-9-8-19-7-6-13(18-19)24-17/h6-7,12H,8-11,17H2,1-5H3
InChIKeyATJXPBQRPSRKIR-UHFFFAOYSA-N
XLogP2.65
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(3-aminosulfanylpyrazol-1-yl)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428627
tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139388960
tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428432
tert-butyl 4-[5-(5-aminosulfanyl-2-pyridinyl)pentyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428386
tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428354
(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 125425287
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpiperidine-1-carboxylate
CID 166543577
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139428957) is tert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCCn2ccc(SN)n2)CC1(C)C.
What is the InChIKey of tert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is ATJXPBQRPSRKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-15(2,3)23-14(21)20-11-12(10-16(20,4)5)22-9-8-19-7-6-13(18-19)24-17/h6-7,12H,8-11,17H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 356.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139428957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).